On 11/29/18 6:44 PM, Alex wrote:
> Hi all,
>> We normally use TIP4P water for our work, but need to test TIP3P.
> Everything is scripted, so I did minimal changes that hopefully follow
>http://www.gromacs.org/Documentation/How-tos/TIP3P_coordinate_file>> In the topology, we are including tip3p.itp
> In the run script, we are solvating with -cs spc216.gro
>> pdb2gmx is not used at any point, i.e. we already have a topology for the
> vacuum portion of the system and the only thing that's being added is
> water + ions.
>> Is this sufficient?
Yes.
-Justin
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Justin A. Lemkul, Ph.D.
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